3-methyl-6-[[methyl(2-sulfanylethyl)amino]methyl]-1,3-benzoxazol-2-one

C12H16N2O2S — CID 115224142

IUPAC3-methyl-6-[[methyl(2-sulfanylethyl)amino]methyl]-1,3-benzoxazol-2-one
SMILESCN(CCS)Cc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C12H16N2O2S/c1-13(5-6-17)8-9-3-4-10-11(7-9)16-12(15)14(10)2/h3-4,7,17H,5-6,8H2,1-2H3
InChIKeyAGSSGOCQHPUPPO-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.49
Rot. Bonds4

About 3-methyl-6-[[methyl(2-sulfanylethyl)amino]methyl]-1,3-benzoxazol-2-one

3-methyl-6-[[methyl(2-sulfanylethyl)amino]methyl]-1,3-benzoxazol-2-one (PubChem CID 115224142) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-methyl-6-[[methyl(2-sulfanylethyl)amino]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[[methyl(2-sulfanylethyl)amino]methyl]-1,3-benzoxazol-2-one
PubChem CID115224142
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name3-methyl-6-[[methyl(2-sulfanylethyl)amino]methyl]-1,3-benzoxazol-2-one
SMILESCN(CCS)Cc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C12H16N2O2S/c1-13(5-6-17)8-9-3-4-10-11(7-9)16-12(15)14(10)2/h3-4,7,17H,5-6,8H2,1-2H3
InChIKeyAGSSGOCQHPUPPO-UHFFFAOYSA-N
XLogP1.49
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-[[aminomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115225940
N-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]carbamoyl bromide
CID 115193810
5-[[bromomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115262110
5-[[3-chloropropyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115215767
6-(methoxymethyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932265
6-[3-(diethylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
CID 14751611
3-methyl-5-[[methyl(methylaminomethyl)amino]methyl]-1,3-benzoxazol-2-one
CID 115227065
3-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]-1,3-benzoxazol-2-one
CID 115197940
3-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one
CID 14751607
6-(2-amino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 82494051
3-methyl-6-[[4-(methylamino)phenyl]methyl]-1,3-benzoxazol-2-one
CID 116926141
6-[methoxymethyl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115258422

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[[methyl(2-sulfanylethyl)amino]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-[[methyl(2-sulfanylethyl)amino]methyl]-1,3-benzoxazol-2-one (CID 115224142) is 3-methyl-6-[[methyl(2-sulfanylethyl)amino]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-[[methyl(2-sulfanylethyl)amino]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-[[methyl(2-sulfanylethyl)amino]methyl]-1,3-benzoxazol-2-one is CN(CCS)Cc1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 3-methyl-6-[[methyl(2-sulfanylethyl)amino]methyl]-1,3-benzoxazol-2-one?
The InChIKey is AGSSGOCQHPUPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-13(5-6-17)8-9-3-4-10-11(7-9)16-12(15)14(10)2/h3-4,7,17H,5-6,8H2,1-2H3.
What are the key properties of 3-methyl-6-[[methyl(2-sulfanylethyl)amino]methyl]-1,3-benzoxazol-2-one?
3-methyl-6-[[methyl(2-sulfanylethyl)amino]methyl]-1,3-benzoxazol-2-one has a molecular weight of 252.34 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[[methyl(2-sulfanylethyl)amino]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 115224142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).